ACCESSION: MSBNK-BAFG-CSL23111018776
RECORD_TITLE: Picolinafen; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Picolinafen
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₁₂F₄N₂O₂
CH$EXACT_MASS: 376.0835
CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F
CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
CH$LINK: CAS 137641-05-5
CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.501 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004j-9500000000-4f816d32c888d90e5e74
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  35.9982 0.5 10
  37.006 2.9 60
  38.0139 2.9 60
  39.022 12.6 264
  51.0034 2.2 46
  57.0117 1.1 23
  68.993 3.4 71
  69.011 0.7 14
  73.0059 1.4 29
  74.0135 16.8 353
  75.0036 7.4 155
  75.021 47.5 999
  81.0114 1.8 37
  95.0092 1.5 31
  95.0272 36.5 767
  99.0033 4.7 98
  105.0125 0.6 12
  113.0365 2 42
  114.0437 1 21
  119.0078 4.4 92
  122.0144 1 21
  123.0197 2.3 48
  123.0322 7.4 155
  124.0167 0.5 10
  125.0177 16.5 347
  132.0362 0.5 10
  133.0431 3.9 82
  140.0472 3.9 82
  143.0264 2 42
  145.0245 32.3 679
  150.0324 0.5 10
  162.0239 0.9 18
  163.0328 0.9 18
  170.0338 0.6 12
  171.0279 0.5 10
  182.0316 1.6 33
  189.0332 0.7 14
//